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CHEMBLOCK-ZINC02510505

 MMsINC code: MMs00532690
Type: Neutral
Formula: C8H15NO
SMILES:   O=C1CCN(C)C(C)C1C
InChI:   InChI=1/C8H15NO/c1-6-7(2)9(3)5-4-8(6)10/h6-7H,4-5H2,1-3H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=19.6437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.26144  SlogP: 0.9156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170826  Sterimol/B1: 2.56613  Sterimol/B2: 3.19035  Sterimol/B3: 3.75535
  Sterimol/B4: 5.07959  Sterimol/L: 9.62113 
 
 Surface and Volume Properties
  Accessible surface: 326.914  Positive charged surface: 249.287  Negative charged surface: 77.6268  Volume: 154.5
  Hydrophobic surface: 251.421  Hydrophilic surface: 75.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00532691
CHEMBLOCK-ZINC02510505